Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 4-amino-5-chloro-2,6-di-methyl-pyrimidinium thio-phene-2,5-di-carboxyl-ate.

ABSTRACT: In the title salt, C6H9ClN3 (+)·C6H3O4S(-), the cations and anions are linked via O-H⋯O and N-H⋯O hydrogen bonds, forming R 6 (6)(37) ring motifs that are inter-connected with each other, producing sheets. Separate parallel inversion-related sheets are linked through N-H⋯N and π-π stacking inter-actions [centroid-centroid distance = 3.5414 (13) Å], forming double layers parallel to (101). Weak C-H⋯O and C-H⋯S hydrogen bonds, as well as C-H⋯π inter-actions, connect the double layers into a three-dimensional network.

SUBMITTER: Rajam A

PROVIDER: S-EPMC4992934 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure of 2-amino-4,6-di-meth-oxy-pyrimidinium thio-phene-2-carboxyl-ate.

Project description:In the title salt, C6H10N3O2 (+)·C5H3O2S(-), the 2-amino-4,6-di-meth-oxy-pyrimidinium cation inter-acts with the carboxyl-ate group of the thio-phene-2-carboxyl-ate anion through a pair of N-H⋯O hydrogen bonds, forming an R 2 (2)(8) ring motif. These motifs are centrosymmetrically paired via N-H⋯O hydrogen bonds, forming a complementary DDAA array. The separate DDAA arrays are linked by π-π stacking inter-actions between the pyrimidine rings, as well as by a number of weak C-H⋯O and N-H⋯O inter-actions. In the anion, the dihedral angle between the ring plane and the CO2 group is 11.60 (3)°. In the cation, the C atoms of methoxy groups deviate from the ring plane by 0.433 (10) Å.

| S-EPMC4518905 | biostudies-literature

2,6-Di-amino-4-chloro-pyrimidinium 4-carb-oxy-butano-ate.

Project description:In the title mol-ecular salt, C4H6ClN4 (+)·C5H7O4 (-), the cation is essentially planar, with a maximum deviation of 0.037?(1)?Å for all non-H atoms. The anions are self-assembled through O-H?O hydrogen bonds, forming a supra-molecular zigzag chain with graph-set notation C(8). In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H?O hydrogen bonds with an R 2 (2)(8) ring motif. This motif further self-organizes through N-H?O and O-H?O hydrogen bonds, generating an array of six hydrogen bonds, the rings having graph-set notation R 3 (2)(8), R 2 (2)(8), R 4 (2)(8), R 2 (2)(8) and R 3 (2)(8). In addition, another type of R 2 (2)(8) motif is formed by inversion-related pyrimidinium cations via N-H?N hydrogen bonds, forming a two-dimensional network parallel to (101).

| S-EPMC4158549 | biostudies-literature

Crystal structure of ethyl 5-acetyl-2-{[(di-methyl-amino)-methyl-idene]amino}-4-methyl-thio-phene-3-carboxyl-ate.

Project description:In the title thio-phene derivative, C13H18N2O3S, the dihedral angles between the thio-phene ring and the [(di-methyl-amino)-methyl-idene]amino side chain (r.m.s. deviation = 0.009 Å) and the -CO2 ester group are 3.01 (16) and 59.9 (3)°, respectively. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R 2 (2)(16) loops. The dimers are linked by another weak C-H⋯O inter-action, forming chains along [001]. In addition, weak C-H⋯π inter-actions are observed, which link the chains into (001) layers.

| S-EPMC4647409 | biostudies-literature

Diethyl 2-amino-5-[(E)-(furan-2-yl-methyl-idene)amino]-thio-phene-3,4-di-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(15)H(16)N(2)O(5)S, the azomethine adopts the E configuration. The two heterocyclic rings adopt an anti-periplanar orientation. The mean planes of the thio-phene and furan rings are twisted by 2.51?(4)°. The crystal structure exhibits inter-molecular N-H?O hydrogen bonding. ?-? stacking is also observed, the centroid-to-centroid distance being 3.770?(4)?Å.

| S-EPMC3009046 | biostudies-literature

3,4-Di-methyl-thieno[2,3-b]thio-phene-2,5-dicarbo-nitrile.

Project description:The asymmetric unit of the title compound, C10H6N2S2, contains two crystallographically independent but conformationally similar mol-ecules. The fused thio-phene ring cores are almost planar [maximum deviation = 0.027?(3)?Å] with the thio-phene rings forming dihedral angles of 0.5?(4)° in one mol-ecule and 1.91?(4)° in the other. The crystal packing is stabilized only by van der Waals inter-actions.

| S-EPMC3793767 | biostudies-literature

Ethyl 5-acetyl-2-amino-4-methyl-thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(10)H(13)NO(3)S, prepared in a one-pot reaction, the mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond. The packing is consolidated by further N-H?O links. The H atoms of two of the methyl groups are disordered over two sets of sites with equal occupancies.

| S-EPMC2961554 | biostudies-literature

Pyridinium 5-nitro-thio-phene-2-carboxyl-ate.

Project description:The anion of the title compound, C(5)H(6)N(+)·C(5)H(2)NO(4)S(-), is approximately planar, with the carboxyl-ate and nitro group planes forming dihedral angles of 7.5?(3) and 3.5?(3)°, respectively, with the thio-phene ring. In the crystal structure, the cations and anions are linked into a two-dimensional network parallel to (011) by N-H?O and C-H?O hydrogen bonds.

| S-EPMC2979441 | biostudies-literature

Bis(triphenyl-stann-yl) thio-phene-2,5-dicarboxyl-ate.

Project description:Mol-ecules of the title compound, [Sn(2)(C(6)H(5))(6)(C(6)H(2)O(4)S)], lie on inversion centres with the central thio-phene ring disordered equally over two orientations. The carboxyl-ate groups are approximately coplanar with the thio-phene ring [dihedral angle = 4.0?(1)°] and the Sn-O bond distance of 2.058?(4)?Å is comparable to that in related organotin carboxyl-ates.

| S-EPMC2969381 | biostudies-literature

Ethyl 2-(3-phenyl-thio-ureido)-5,6-di-hydro-4H-cyclo-penta-[b]thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(17)H(18)N(2)O(2)S(2), the angle between the mean plane defined by the atoms of the 5,6-dihydro-4H-cyclo-penta-[b]thio-phene moiety (r.m.s. deviation = 0.19 Å) and the phenyl ring is 72.8°(2). The mol-ecular conformation is stabilized by an intra-molecular N-H⋯O inter-action, which generates an S(6) ring motif. In the crystal, pairs of N-H⋯S hydrogen bonds link the mol-ecules to form inversion dimers with an R(2) (2)(8) ring motif.

| S-EPMC3414293 | biostudies-literature

Crystal structure of diethyl 2-amino-5-{4-[bis-(4-methyl-phen-yl)amino]-benzamido}-thio-phene-3,4-di-carboxyl-ate.

Project description:In the title compound, C31H31N3O5S, the regioselective substitution of the thio-phene is confirmed with the amine and the amide at the 2- and 5-positions, respectively. In the mol-ecule, the thio-phene ring is twisted by 12.82 (3)° with respect to the aromatic ring of the benzamido group. Intra-molecular N-H⋯O hydrogen bonds are present involving the N atoms of the primary amine and the amide groups, forming S(6) ring motifs. In the crystal, centrosymmetrically related mol-ecules are linked by pairs of N-H⋯O hydrogen bonds involving the amide carbonyl O atoms and the primary amine N atoms to form dimers of R 2 2(16) ring motif.

| S-EPMC6505590 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data